Structure database (LMSD)

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LM IDLMFA01090007
Common Name12-bromo-dodecanoic acid
Systematic Name12-bromo-dodecanoic acid
Synonyms-
Exact Mass
278.0881 (neutral)    Calculate m/z:
FormulaC12H23BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
LIPIDAT ID2390
PubChem CID175468
CHEBI ID49519
InChIKeyYYKBWYBUCFHYPR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
SMILESC(CCCCCCCCCCCBr)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
250.38Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.65Molar
Refractivity
68.09